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template-KFeF3 1 - relaxed

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Version of · via Relax a crystal structure

template-KFeF3 1

44

Structure

Formula: KFeF₃
Space group: P4/mmm (123)
Crystal system: Tetragonal
Atoms per cell: 10
Lattice a, b, c: 5.890 Å5.890 Å5.890 Å
Angles α, β, γ: 118.63°118.63°92.38°
Volume: 147.34 Å³
Density: 3.42 g/cm³

Attribution

Derived

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Results

1

KFeF3 phase diagram.html
Calculate energy above the convex hull

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Included in datasets

CIF calculated properties

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Structure

Formula: KFeF₃
Space group: P4/mmm (123)
Crystal system: Tetragonal
Atoms per cell: 10
Lattice a, b, c: 5.890 Å5.890 Å5.890 Å
Angles α, β, γ: 118.63°118.63°92.38°
Volume: 147.34 Å³
Density: 3.42 g/cm³

Properties

Curie temperature

98 KCHGNet + CatBoost
Predict Curie temperature from a CIF

Saturation magnetization

0.65 TCHGNet
Estimate magnetic moments and Ms from a CIF

Attribution

ARR license

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.05 eV/Å threshold; final energy = -50.9771 eV; energy change = -0.1922 eV; symmetry: I4/mcm → P4/mmm

4

Stats

Size: 1017 B
Type: .cif file
Downloads: 0

Properties

Curie temperature

98 KCHGNet + CatBoost
Predict Curie temperature from a CIF

Saturation magnetization

0.65 TCHGNet
Estimate magnetic moments and Ms from a CIF

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Connections

1

Included in datasets

CIF calculated properties

DataData

DataData

Overview

Derived

Results

template-KFeF3 1 - relaxed

Overview

Structure

Attribution

Derived

Results

Connections

Included in datasets

Actions

Structure

Properties

Curie temperature

Saturation magnetization

Attribution

Stats

Properties

Curie temperature

Saturation magnetization

Connections

Included in datasets

Actions

Data

Data